4-acetyloxy-3-amino-4-oxobutanoic acid

C6H9NO5 — CID 22496678

IUPAC4-acetyloxy-3-amino-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)12-6(11)4(7)2-5(9)10/h4H,2,7H2,1H3,(H,9,10)
InChIKeyGZDFCJJNSHWQKA-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.12
Rot. Bonds3

About 4-acetyloxy-3-amino-4-oxobutanoic acid

4-acetyloxy-3-amino-4-oxobutanoic acid (PubChem CID 22496678) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-acetyloxy-3-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-acetyloxy-3-amino-4-oxobutanoic acid
PubChem CID22496678
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name4-acetyloxy-3-amino-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)12-6(11)4(7)2-5(9)10/h4H,2,7H2,1H3,(H,9,10)
InChIKeyGZDFCJJNSHWQKA-UHFFFAOYSA-N
XLogP-1.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid
CID 139715673
diacetyl (2S)-2-aminobutanedioate
CID 57235306
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
CID 166520094
diacetyl (2S)-2-aminopentanedioate
CID 57203274
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
3-amino-4-methylsilyloxy-4-oxobutanoic acid
CID 173082181
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-3-amino-4-oxobutanoic acid?
The IUPAC name of 4-acetyloxy-3-amino-4-oxobutanoic acid (CID 22496678) is 4-acetyloxy-3-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-acetyloxy-3-amino-4-oxobutanoic acid?
The canonical SMILES for 4-acetyloxy-3-amino-4-oxobutanoic acid is CC(=O)OC(=O)C(N)CC(=O)O.
What is the InChIKey of 4-acetyloxy-3-amino-4-oxobutanoic acid?
The InChIKey is GZDFCJJNSHWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-3(8)12-6(11)4(7)2-5(9)10/h4H,2,7H2,1H3,(H,9,10).
What are the key properties of 4-acetyloxy-3-amino-4-oxobutanoic acid?
4-acetyloxy-3-amino-4-oxobutanoic acid has a molecular weight of 175.14 g/mol, XLogP of -1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 22496678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).